US9120812, 259

ID: ALA3969319

Chembl Id: CHEMBL3969319

PubChem CID: 89714586

Max Phase: Preclinical

Molecular Formula: C35H41FN8O5

Molecular Weight: 672.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CC(C)(C)Oc2nc(N3C4CCC3COC4)nc(-c3ccc(NC(=O)Nc4ccc(N5CC6CCC(C5)O6)nc4)c(F)c3)c2C1=O

Standard InChI:  InChI=1S/C35H41FN8O5/c1-4-42-19-35(2,3)49-31-29(32(42)45)30(40-33(41-31)44-22-7-8-23(44)18-47-17-22)20-5-11-27(26(36)13-20)39-34(46)38-21-6-12-28(37-14-21)43-15-24-9-10-25(16-43)48-24/h5-6,11-14,22-25H,4,7-10,15-19H2,1-3H3,(H2,38,39,46)

Standard InChI Key:  VYUJHMNYEBCUJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3969319

   1-[4-[6-ethyl-8,8-dimethyl-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-5-oxo-7H-pyrimido[5,4-f][1,4]oxazepin-4-yl]-2-fluorophenyl]-3-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridin-3-yl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 672.76

Molecular Weight (Monoisotopic): 672.3184

AlogP: 4.69

#Rotatable Bonds: 6

Polar Surface Area: 134.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.31

CX Basic pKa: 5.43

CX LogP: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.38

Np Likeness Score: -1.02

References

1.  (2015)  Pyrimidooxazocine derivatives as mTOR-inhibitors, 

Source

Source(1):

• BindingDB Database